MMsINC Database Search


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MMsINC code: MMs01417362

Type: Neutral
Formula: C₂₂H₂₇N₃O₄

SMILES:

O(C(=O)c1ccc(N(CC)CC)cc1)CC(=O)Nc1ccc(cc1)C(=O)N(C)C

InChI:

InChI=1/C22H27N3O4/c1-5-25(6-2)19-13-9-17(10-14-19)22(28)29-15-20(26)23-18-11-7-16(8-12-18)21(27)24(3)4/h7-14H,5-6,15H2,1-4H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.889 kcal/mol

Physical Properties
Molecular Weight: 397.475 g/mol	logS: -4.38501	SlogP: 3.0301	Reactive groups: 0

Topological Properties
Globularity: 0.0226836	Sterimol/B1: 2.29304	Sterimol/B2: 2.56968	Sterimol/B3: 5.01674
Sterimol/B4: 8.0387	Sterimol/L: 22.8937

Surface and Volume Properties
Accessible surface: 720.318	Positive charged surface: 502.02	Negative charged surface: 218.297	Volume: 392.125
Hydrophobic surface: 544.098	Hydrophilic surface: 176.22

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.